5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C19H23F2N3O3S — CID 138696357

IUPAC5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(N[C@@H]3CCCOC3)c(F)c(F)c12
InChIInChI=1S/C19H23F2N3O3S/c20-17-14(22-11-2-1-5-27-9-11)8-13-16(18(17)21)19(25)24-15(23-13)10-28-12-3-6-26-7-4-12/h8,11-12,22H,1-7,9-10H2,(H,23,24,25)/t11-/m1/s1
InChIKeyKMBCTQILQCUTMC-LLVKDONJSA-N
MW411.47 g/mol
LogP3.20
Rot. Bonds5

About 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696357) has the molecular formula C19H23F2N3O3S and a molecular weight of 411.47 g/mol. Its IUPAC name is 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696357
Molecular FormulaC19H23F2N3O3S
Molecular Weight411.47 g/mol
Exact Mass411.14
IUPAC Name5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(N[C@@H]3CCCOC3)c(F)c(F)c12
InChIInChI=1S/C19H23F2N3O3S/c20-17-14(22-11-2-1-5-27-9-11)8-13-16(18(17)21)19(25)24-15(23-13)10-28-12-3-6-26-7-4-12/h8,11-12,22H,1-7,9-10H2,(H,23,24,25)/t11-/m1/s1
InChIKeyKMBCTQILQCUTMC-LLVKDONJSA-N
XLogP3.20
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696357) is 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(N[C@@H]3CCCOC3)c(F)c(F)c12.
What is the InChIKey of 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is KMBCTQILQCUTMC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H23F2N3O3S/c20-17-14(22-11-2-1-5-27-9-11)8-13-16(18(17)21)19(25)24-15(23-13)10-28-12-3-6-26-7-4-12/h8,11-12,22H,1-7,9-10H2,(H,23,24,25)/t11-/m1/s1.
What are the key properties of 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 411.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).